NPASS drugs

Drug Information

Drug ID:	NPD1556
Drug Name:
Molecular Formula:	C15H13ClN4O2S2
Canonical SMILES:	NCCc1cn(c2c1cccc2)S(=O)(=O)c1c(Cl)nc2n1ccs2
Standard InCHI:	InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
Standard InCHIKey:	RYBOXBBYCVOYNO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1556

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	1459
0.1-0.2	13369
0.2-0.3	11623
0.3-0.4	1895
0.4-0.5	1484
0.5-0.6	904
0.6-0.7	153
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7291	NPC164228
Intermediate Similarity	0.7178	NPC317054
Intermediate Similarity	0.7163	NPC469308
Remote Similarity	0.6975	NPC39092
Remote Similarity	0.69	NPC470204
Remote Similarity	0.6866	NPC470203
Remote Similarity	0.6816	NPC116555
Remote Similarity	0.6798	NPC267811
Remote Similarity	0.6733	NPC122141
Remote Similarity	0.67	NPC225018
Remote Similarity	0.6683	NPC216713
Remote Similarity	0.6683	NPC470823
Remote Similarity	0.6667	NPC265710
Remote Similarity	0.6667	NPC317105
Remote Similarity	0.6667	NPC282247
Remote Similarity	0.6635	NPC16659
Remote Similarity	0.6634	NPC216643
Remote Similarity	0.6619	NPC240088
Remote Similarity	0.6619	NPC473380
Remote Similarity	0.6616	NPC469811
Remote Similarity	0.6583	NPC321911
Remote Similarity	0.6567	NPC325903
Remote Similarity	0.6566	NPC288838
Remote Similarity	0.6566	NPC63545
Remote Similarity	0.6557	NPC314919
Remote Similarity	0.6538	NPC91895
Remote Similarity	0.6535	NPC147810
Remote Similarity	0.6535	NPC476297
Remote Similarity	0.6535	NPC476219
Remote Similarity	0.6533	NPC201380
Remote Similarity	0.6533	NPC471957
Remote Similarity	0.6533	NPC179787
Remote Similarity	0.6522	NPC49217
Remote Similarity	0.652	NPC477591
Remote Similarity	0.6512	NPC49051
Remote Similarity	0.6493	NPC280852
Remote Similarity	0.6485	NPC69843
Remote Similarity	0.6485	NPC200214
Remote Similarity	0.6482	NPC143872
Remote Similarity	0.6468	NPC53947
Remote Similarity	0.6465	NPC108011
Remote Similarity	0.6458	NPC470323
Remote Similarity	0.6449	NPC307191
Remote Similarity	0.6439	NPC300238
Remote Similarity	0.6435	NPC54981
Remote Similarity	0.6432	NPC267078
Remote Similarity	0.6432	NPC935
Remote Similarity	0.6405	NPC474357
Remote Similarity	0.639	NPC236711
Remote Similarity	0.6368	NPC470111
Remote Similarity	0.6368	NPC173344
Remote Similarity	0.6359	NPC135141
Remote Similarity	0.6359	NPC92796
Remote Similarity	0.6359	NPC96102
Remote Similarity	0.635	NPC285731
Remote Similarity	0.6346	NPC478184
Remote Similarity	0.6345	NPC73767
Remote Similarity	0.6345	NPC110126
Remote Similarity	0.6343	NPC471609
Remote Similarity	0.634	NPC149014
Remote Similarity	0.6335	NPC314058
Remote Similarity	0.6335	NPC316359
Remote Similarity	0.6335	NPC316018
Remote Similarity	0.6335	NPC315617
Remote Similarity	0.6327	NPC84911
Remote Similarity	0.6327	NPC105127
Remote Similarity	0.6324	NPC161108
Remote Similarity	0.6318	NPC19170
Remote Similarity	0.6307	NPC156003
Remote Similarity	0.6304	NPC71238
Remote Similarity	0.6287	NPC77022
Remote Similarity	0.6287	NPC114209
Remote Similarity	0.628	NPC293487
Remote Similarity	0.6276	NPC29886
Remote Similarity	0.6276	NPC261195
Remote Similarity	0.6269	NPC204141
Remote Similarity	0.6267	NPC83381
Remote Similarity	0.6266	NPC31385
Remote Similarity	0.6266	NPC75726
Remote Similarity	0.6266	NPC110602
Remote Similarity	0.6265	NPC41982
Remote Similarity	0.6261	NPC216221
Remote Similarity	0.625	NPC190296
Remote Similarity	0.624	NPC297862
Remote Similarity	0.6233	NPC248454
Remote Similarity	0.6233	NPC188821
Remote Similarity	0.6233	NPC474180
Remote Similarity	0.6231	NPC469779
Remote Similarity	0.6231	NPC469784
Remote Similarity	0.6231	NPC279081
Remote Similarity	0.6231	NPC469783
Remote Similarity	0.6231	NPC469768
Remote Similarity	0.6231	NPC469780
Remote Similarity	0.6231	NPC469767
Remote Similarity	0.6231	NPC469761
Remote Similarity	0.6225	NPC148592
Remote Similarity	0.6215	NPC471579
Remote Similarity	0.6215	NPC477420
Remote Similarity	0.6215	NPC477418
Remote Similarity	0.62	NPC469766
Remote Similarity	0.619	NPC478182
Remote Similarity	0.6188	NPC159856
Remote Similarity	0.6188	NPC314372
Remote Similarity	0.6186	NPC470732
Remote Similarity	0.6186	NPC315715
Remote Similarity	0.6186	NPC470731
Remote Similarity	0.6176	NPC282531
Remote Similarity	0.6171	NPC231536
Remote Similarity	0.6168	NPC314557
Remote Similarity	0.6162	NPC150259
Remote Similarity	0.6161	NPC274229
Remote Similarity	0.6157	NPC59269
Remote Similarity	0.6157	NPC153467
Remote Similarity	0.6154	NPC82295
Remote Similarity	0.6154	NPC469897
Remote Similarity	0.615	NPC230002
Remote Similarity	0.615	NPC97343
Remote Similarity	0.615	NPC115611
Remote Similarity	0.615	NPC32534
Remote Similarity	0.6146	NPC40070
Remote Similarity	0.6143	NPC478185
Remote Similarity	0.6141	NPC130570
Remote Similarity	0.6132	NPC56233
Remote Similarity	0.6132	NPC478183
Remote Similarity	0.6124	NPC474791
Remote Similarity	0.6123	NPC474389
Remote Similarity	0.6121	NPC82331
Remote Similarity	0.6119	NPC163055
Remote Similarity	0.61	NPC253987
Remote Similarity	0.61	NPC312942
Remote Similarity	0.61	NPC327095
Remote Similarity	0.6093	NPC477611
Remote Similarity	0.6089	NPC326422
Remote Similarity	0.6085	NPC280864
Remote Similarity	0.6085	NPC17751
Remote Similarity	0.608	NPC125746
Remote Similarity	0.6074	NPC40455
Remote Similarity	0.6073	NPC63279
Remote Similarity	0.6068	NPC24678
Remote Similarity	0.6068	NPC105818
Remote Similarity	0.6063	NPC308931
Remote Similarity	0.6063	NPC99939
Remote Similarity	0.6063	NPC15102
Remote Similarity	0.6062	NPC294693
Remote Similarity	0.6048	NPC297642
Remote Similarity	0.604	NPC476454
Remote Similarity	0.6037	NPC474958
Remote Similarity	0.601	NPC469760
Remote Similarity	0.601	NPC25008
Remote Similarity	0.601	NPC469763
Remote Similarity	0.601	NPC469786
Remote Similarity	0.601	NPC73952
Remote Similarity	0.601	NPC469765
Remote Similarity	0.601	NPC259644
Remote Similarity	0.6	NPC469762
Remote Similarity	0.6	NPC63109
Remote Similarity	0.5992	NPC471603
Remote Similarity	0.5991	NPC253687
Remote Similarity	0.5991	NPC317701
Remote Similarity	0.5982	NPC12649
Remote Similarity	0.5981	NPC212376
Remote Similarity	0.5981	NPC80597
Remote Similarity	0.5981	NPC70922
Remote Similarity	0.5981	NPC75540
Remote Similarity	0.5981	NPC34844
Remote Similarity	0.5981	NPC211572
Remote Similarity	0.598	NPC198988
Remote Similarity	0.5968	NPC295452
Remote Similarity	0.5968	NPC165743
Remote Similarity	0.5968	NPC171393
Remote Similarity	0.5966	NPC473376
Remote Similarity	0.5962	NPC470233
Remote Similarity	0.5955	NPC24864
Remote Similarity	0.5953	NPC478030
Remote Similarity	0.5952	NPC469785
Remote Similarity	0.595	NPC325252
Remote Similarity	0.595	NPC218268
Remote Similarity	0.5943	NPC44773
Remote Similarity	0.5943	NPC229173
Remote Similarity	0.5943	NPC279918
Remote Similarity	0.5943	NPC476817
Remote Similarity	0.5943	NPC215584
Remote Similarity	0.5933	NPC141926
Remote Similarity	0.5928	NPC191415
Remote Similarity	0.592	NPC314102
Remote Similarity	0.592	NPC251722
Remote Similarity	0.5918	NPC287895
Remote Similarity	0.5915	NPC282231
Remote Similarity	0.5913	NPC171317
Remote Similarity	0.5911	NPC213629
Remote Similarity	0.5911	NPC284635
Remote Similarity	0.5911	NPC321708
Remote Similarity	0.5911	NPC472289
Remote Similarity	0.5907	NPC160105
Remote Similarity	0.5901	NPC48938
Remote Similarity	0.5901	NPC102755
Remote Similarity	0.5896	NPC318065
Remote Similarity	0.5896	NPC56765
Remote Similarity	0.5896	NPC475990
Remote Similarity	0.5896	NPC474880

Drug Structure

NPD1556 OpenBabel08211701082D 26 29 0 0 0 0 0 0 0 0999 V2000 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -1.7890 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 3.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 4.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 3.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007865
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10150497
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.02
ALogP	-0.2817
MLogP	2.12
XLogP	2.364
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	119.01
RO5 Violation	0